[gmx-users] is it possible to convert NAMD psf file to gromacas format?

Tsjerk Wassenaar tsjerkw at gmail.com
Mon May 30 09:03:28 CEST 2011


>> If a rename atom A into B, it will mix the old atom B which already there
>> before A renamed into B. However, if the old atom B also need to be renamed
>> into C. Here is the problem , command cannot recognize this atom B is the
>> new generated or the old atom B. Of course, those atom B derive from A
>> should not be renamed into C.....
> Do two passes of sed per the earlier suggestion. Do B->C, then A->B.

sed -e 's/B/C/' -e 's/A/B/' file.in > file.out



Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands

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